7.5. Comparison of various accelerator packages

The next section compares and contrasts the various accelerator options, since there are multiple ways to perform OpenMP threading, run on GPUs, optimize for vector units on CPUs and run on Intel Xeon Phi (co-)processors.

All of these packages can accelerate a LAMMPS calculation taking advantage of hardware features, but they do it in different ways and acceleration is not always guaranteed.

As a consequence, for a particular simulation on specific hardware, one package may be faster than the other. We give some guidelines below, but the best way to determine which package is faster for your input script is to try multiple of them on your machine and experiment with available performance tuning settings. See the benchmarking section below for examples where this has been done.

Guidelines for using each package optimally:

  • Both, the GPU and the KOKKOS package allows you to assign multiple MPI ranks (= CPU cores) to the same GPU. For the GPU package, this can lead to a speedup through better utilization of the GPU (by overlapping computation and data transfer) and more efficient computation of the non-GPU accelerated parts of LAMMPS through MPI parallelization, as all system data is maintained and updated on the host. For KOKKOS, there is less to no benefit from this, due to its different memory management model, which tries to retain data on the GPU.

  • The GPU package moves per-atom data (coordinates, forces, and (optionally) neighbor list data, if not computed on the GPU) between the CPU and GPU at every timestep. The KOKKOS/CUDA package only does this on timesteps when a CPU calculation is required (e.g. to invoke a fix or compute that is non-GPU-ized). Hence, if you can formulate your input script to only use GPU-ized fixes and computes, and avoid doing I/O too often (thermo output, dump file snapshots, restart files), then the data transfer cost of the KOKKOS/CUDA package can be very low, causing it to run faster than the GPU package.

  • The GPU package is often faster than the KOKKOS/CUDA package, when the number of atoms per GPU is on the smaller side. The crossover point, in terms of atoms/GPU at which the KOKKOS/CUDA package becomes faster depends strongly on the pair style. For example, for a simple Lennard Jones system the crossover (in single precision) is often about 50K-100K atoms per GPU. When performing double precision calculations the crossover point can be significantly smaller.

  • Both KOKKOS and GPU package compute bonded interactions (bonds, angles, etc) on the CPU. If the GPU package is running with several MPI processes assigned to one GPU, the cost of computing the bonded interactions is spread across more CPUs and hence the GPU package can run faster in these cases.

  • When using LAMMPS with multiple MPI ranks assigned to the same GPU, its performance depends to some extent on the available bandwidth between the CPUs and the GPU. This can differ significantly based on the available bus technology, capability of the host CPU and mainboard, the wiring of the buses and whether switches are used to increase the number of available bus slots, or if GPUs are housed in an external enclosure. This can become quite complex.

  • To achieve significant acceleration through GPUs, both KOKKOS and GPU package require capable GPUs with fast on-device memory and efficient data transfer rates. This requests capable upper mid-level to high-end (desktop) GPUs. Using lower performance GPUs (e.g. on laptops) may result in a slowdown instead.

  • For the GPU package, specifically when running in parallel with MPI, if it often more efficient to exclude the PPPM kspace style from GPU acceleration and instead run it - concurrently with a GPU accelerated pair style - on the CPU. This can often be easily achieved with placing a suffix off command before and a suffix on command after the kspace_style pppm command.

  • The KOKKOS/OpenMP and OPENMP package have different thread management strategies, which should result in OPENMP being more efficient for a small number of threads with increasing overhead as the number of threads per MPI rank grows. The KOKKOS/OpenMP kernels have less overhead in that case, but have lower performance with few threads.

  • The INTEL package contains many options and settings for achieving additional performance on Intel hardware (CPU and accelerator cards), but to unlock this potential, an Intel compiler is required. The package code will compile with GNU gcc, but it will not be as efficient.

Differences between the GPU and KOKKOS packages:

  • The GPU package accelerates only pair force, neighbor list, and (parts of) PPPM calculations. The KOKKOS package attempts to run most of the calculation on the GPU, but can transparently support non-accelerated code (with a performance penalty due to having data transfers between host and GPU).

  • The GPU package requires neighbor lists to be built on the CPU when using exclusion lists, or a triclinic simulation box.

  • The GPU package can be compiled for CUDA or OpenCL and thus supports both, NVIDIA and AMD GPUs well. On NVIDIA hardware, using CUDA is typically resulting in equal or better performance over OpenCL.

  • OpenCL in the GPU package does theoretically also support Intel CPUs or Intel Xeon Phi, but the native support for those in KOKKOS (or INTEL) is superior.